(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate

C12H13F3O2 — CID 155578477

IUPAC(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate
SMILESCc1c(F)c(F)cc(OC(=O)C(C)(C)C)c1F
InChIInChI=1S/C12H13F3O2/c1-6-9(14)7(13)5-8(10(6)15)17-11(16)12(2,3)4/h5H,1-4H3
InChIKeyBFVCGDPGEBNACK-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.36
Rot. Bonds1

About (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate

(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate (PubChem CID 155578477) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate
PubChem CID155578477
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate
SMILESCc1c(F)c(F)cc(OC(=O)C(C)(C)C)c1F
InChIInChI=1S/C12H13F3O2/c1-6-9(14)7(13)5-8(10(6)15)17-11(16)12(2,3)4/h5H,1-4H3
InChIKeyBFVCGDPGEBNACK-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate (CID 155578477) is (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate is Cc1c(F)c(F)cc(OC(=O)C(C)(C)C)c1F.
What is the InChIKey of (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate?
The InChIKey is BFVCGDPGEBNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-6-9(14)7(13)5-8(10(6)15)17-11(16)12(2,3)4/h5H,1-4H3.
What are the key properties of (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate?
(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate has a molecular weight of 246.23 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 155578477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).